{"remarks": "CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH RESVERATROL", "ligand_id": "STL", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEEC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEECCCSSCCEEEEEEEETTEEEEEEEECC", "mutation_s_field": "No", "keyword": "TRANSTHYRETIN", "ligstr": "STL:A:C14 H12 O3:228.24:RESVERATROL:c1cc(ccc1C=Cc2cc(cc(c2)O)O)O:InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+:LUKBXSAWLPMMSZ-OWOJBTEDSA-N", "alternative_name": "ATTR, Prealbumin, TBPA", "species": "Homo sapiens", "r_value_free": "0.22699999", "pdb_id": "1DVS", "pmid": "10742177", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN", "resolution": "2.0", "ec_number": "", "uniprot_ac": "P02766", "protein_name": "Transthyretin", "global_stoichiometry": "Homo 4-mer - A4 ", "ligand_smiles": "c1cc(ccc1C=Cc2cc(cc(c2)O)O)O", "author": "Klabunde, T., Petrassi, H.M., Oza, V.B., Raman, P., Kelly, J.W., Sacchettini, J.C.", "description": "Resveratrol (RESV, trans-3,4?,5-trihydroxystilbene) is an antioxidant present in red wine and grape juice that has been shown to inhibit platelet aggregation and is implicated in the prevention of congestive heart failure due to coronary thrombosis. The X-ray structure of the TTR\u00e2\u20ac\u201cRESV complex shows that the inhibitor fits well into the T4 binding site, while maintaining its minimum energy conformation. Ligand\u00e2\u20ac\u201cprotein interactions are dominated by non-polar contacts mediated by the stilbene moiety, which is stacked between the hydrophobic side chains of Lys 15, Leu 17, Ala 108, Leu 110, Ser 117, Thr 119 and Val 121.", "ligand_mw": "228.24", "entry": "S-0018", "ligand_name": "RESVERATROL", "pdb_classification": "HORMONE/GROWTH FACTOR", "amyloid_non_amyloid": "Non-amyloid", "chain_id": "A", "inchi_key": "LUKBXSAWLPMMSZ-OWOJBTEDSA-N", "gene_names": "TTR, PALB", "method": "X-RAY DIFFRACTION", "length": "124", "inchi": "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+", "type": "Inhibitor complex", "reference": "Nat Struct Biol. 2000 Apr;7(4):312-21", "ligand_formula": "C14 H12 O3"}